Molecule FYI-1002198

A

Molecule Summary:

ID: FYI-1002198
Names:
InChIKey: NNZMAUMXMGGQOF-JSKKQJDMSA-N
SMILES: COc6cccc(C3C(N(=O)=O)C(c1ccccc1)C2CCCCC2(O)C35C(=O)c4ccccc4C5=O)c6

Received at FYIcenter.com on: 2023-02-05

Molecule ID: FYI-1002198 Edit

Molecule Structure InChIKey: NNZMAUMXMGGQOF-JSKKQJDMSA-N

Molecule Structure SMILES String: COc6cccc(C3C(N(=O)=O)C(c1ccccc1)C2CCCCC2(O)C35C(=O)c4ccccc4C5=O)c6

Download SDF Download SVG Structure in 2D SDF:

FYI-1002198
FYIcenter.com

 42 47  0  0  0  0  0  0  0  0999 V2000
    6.7406    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    6.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    3.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    3.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
  9 13  1  0  0  0  0
 11 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
  8 23  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 23 30  2  0  0  0  0
 26 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 25 35  2  0  0  0  0
 24 32  2  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  1  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002198-3D
FYIcenter.com

 67 72  0  0  1  0  0  0  0  0999 V2000
    1.1543    0.1877   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    0.2444    0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -0.9345    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -2.1434    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   -3.2895    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -3.2236    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -2.0287    1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515   -1.9666    2.2095 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6121   -2.3508    1.1644 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9564   -1.8538    1.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004   -2.3127    2.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5069   -0.9984    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6408   -3.8395    0.8448 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5338   -4.2364   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8798   -4.5808   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5825   -5.1149   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9569   -5.2972   -2.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6319   -4.9165   -2.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9309   -4.3782   -1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569   -4.7425    2.0985 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4849   -6.2326    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394   -7.1811    2.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017   -6.8396    4.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987   -5.3447    4.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383   -4.3765    3.2900 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2967   -4.7970    3.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -2.7769    3.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864   -2.8226    5.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -2.7754    5.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -3.1527    5.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449   -4.1069    6.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -4.3655    6.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -3.6302    5.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -2.6620    5.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -2.5495    5.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -1.8953    4.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157   -0.6716    3.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -0.8752    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    1.1959   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -0.4543    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1496   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -2.2383   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970   -4.2460   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -4.1958    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501   -0.9031    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -1.7935    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6872   -4.0665    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3869   -4.4832    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6197   -5.4142   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5020   -5.7397   -3.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1360   -5.0574   -3.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847   -4.1135   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712   -4.6536    2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1318   -6.4949    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -6.4136    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185   -7.1263    3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6206   -8.2131    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -7.4265    4.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -7.1462    4.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481   -5.1031    4.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6585   -5.2667    5.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578   -5.7466    2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115   -4.7476    7.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -5.1993    7.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -3.8569    5.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -2.0939    4.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743    0.0818    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 38  2  0  0  0  0
  4  5  2  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  2  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  2  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 33 34  2  0  0  0  0
 33 65  1  0  0  0  0
 34 35  1  0  0  0  0
 34 66  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 67  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-02-28, 3512👍, 0💬